Electron correlation effects in ligand field parameters and other properties of CuF2

Sergei Yu Shashkin; William A. Goddard

doi:10.1021/j100274a010

Electron correlation effects in ligand field parameters and other properties of CuF₂

Sergei Yu Shashkin
, William A. Goddard

Research output: Contribution to journal › Article › peer-review

Abstract

The effect of electron correlation on ligand field splittings in CuF₂ is examined. We find that charge-transfer (CT) effects play an important role in stabilizing the ²Σ_g⁺ and ²Π_g states (but not ²Δ_g) and that electron correlation enhances the CT, raising ligand field splittings by about 20%. Electron correlation has an important effect on the g tensor but not on geometry and vibrational frequencies. Simplified configuration interaction schemes that should be practical for much larger clusters are suggested and tested.

Original language	English
Pages (from-to)	255-260
Number of pages	6
Journal	Journal of Physical Chemistry
Volume	90
Issue number	2
DOIs	https://doi.org/10.1021/j100274a010
Publication status	Published - 1 Jan 1986
Externally published	Yes

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title = "Electron correlation effects in ligand field parameters and other properties of CuF2",

abstract = "The effect of electron correlation on ligand field splittings in CuF2 is examined. We find that charge-transfer (CT) effects play an important role in stabilizing the 2Σg+ and 2Πg states (but not 2Δg) and that electron correlation enhances the CT, raising ligand field splittings by about 20\%. Electron correlation has an important effect on the g tensor but not on geometry and vibrational frequencies. Simplified configuration interaction schemes that should be practical for much larger clusters are suggested and tested.",

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AU - Goddard, William A.

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N2 - The effect of electron correlation on ligand field splittings in CuF2 is examined. We find that charge-transfer (CT) effects play an important role in stabilizing the 2Σg+ and 2Πg states (but not 2Δg) and that electron correlation enhances the CT, raising ligand field splittings by about 20%. Electron correlation has an important effect on the g tensor but not on geometry and vibrational frequencies. Simplified configuration interaction schemes that should be practical for much larger clusters are suggested and tested.

AB - The effect of electron correlation on ligand field splittings in CuF2 is examined. We find that charge-transfer (CT) effects play an important role in stabilizing the 2Σg+ and 2Πg states (but not 2Δg) and that electron correlation enhances the CT, raising ligand field splittings by about 20%. Electron correlation has an important effect on the g tensor but not on geometry and vibrational frequencies. Simplified configuration interaction schemes that should be practical for much larger clusters are suggested and tested.

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DO - 10.1021/j100274a010

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JO - Journal of Physical Chemistry

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Electron correlation effects in ligand field parameters and other properties of CuF₂

Abstract

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